Information card for entry 2013197

Structure parameters

• Chemical name: 2-Amino-4-chloro-6-piperidinopyrimidine
• Formula: C9 H13 Cl N4
• Calculated formula: C9 H13 Cl N4
• SMILES: n1c(N)nc(Cl)cc1N1CCCCC1
• Title of publication: Two polymorphs, with <i>Z</i>' = 1 and 2, of 2-amino-4-chloro-6-morpholinopyrimidine in <i>P</i>2~1~/<i>c</i>, and 2-amino-4-chloro-6-piperidinopyrimidine, which is isomorphous and almost isostructural with the <i>Z</i>' = 2 polymorph
• Authors of publication: Bowes, Katharine F.; Glidewell, Christopher; Low, John N.; Melguizo, Manuel; Quesada, Antonio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o4 - o8
• a: 13.8139 ± 0.0002 Å
• b: 8.4804 ± 0.0001 Å
• c: 19.8379 ± 0.0003 Å
• α: 90°
• β: 120.677 ± 0.0009°
• γ: 90°
• Cell volume: 1998.74 ± 0.05 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes